#------------------------------------------------------------------------------
#$Date: 2021-05-11 10:30:05 +0300 (Tue, 11 May 2021) $
#$Revision: 265087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/24/1562469.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1562469
loop_
_publ_author_name
'Yan, Jinshuang'
'Zhao, Xiaofang'
'Huang, Jiao'
'Gong, Kaining'
'Han, Zhangang'
'Zhai, Xueliang'
_publ_section_title
;
 Synthesis and characterization of two polyoxometalates consisting of
 different Cu-ligand hydrogen phosphate units
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              200
_journal_page_last               205
_journal_paper_doi               10.1016/j.jssc.2013.12.029
_journal_volume                  211
_journal_year                    2014
_chemical_formula_sum            'C48 H54 Cu4 Mo12 N8 O51 P3'
_chemical_formula_weight         3057.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.4380(10)
_cell_angle_beta                 101.6930(10)
_cell_angle_gamma                93.8710(10)
_cell_formula_units_Z            1
_cell_length_a                   12.5956(6)
_cell_length_b                   12.7168(6)
_cell_length_c                   13.7311(7)
_cell_measurement_reflns_used    8385
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.42
_cell_volume                     1980.40(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10069
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    3.047
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1471
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.330
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.00126(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         6904
_refine_ls_number_restraints     516
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+20.5431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                6325
_reflns_number_total             6904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-211-200.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1562469
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.32350(5) 0.23630(5) 0.41020(5) 0.02992(16) Uani 1 1 d . . .
Mo2 Mo 0.59652(7) 0.27115(6) 0.56532(6) 0.0430(2) Uani 1 1 d . . .
Mo3 Mo 0.39605(5) 0.41634(7) 0.68684(6) 0.03881(19) Uani 1 1 d . . .
Mo4 Mo 0.29050(6) 0.63631(7) 0.61230(6) 0.0428(2) Uani 1 1 d . . .
Mo5 Mo 0.23339(5) 0.46107(6) 0.33298(5) 0.03207(17) Uani 1 1 d . . .
Mo6 Mo 0.43812(5) 0.31353(5) 0.22294(5) 0.03260(17) Uani 1 1 d . . .
P1 P 0.5000 0.5000 0.5000 0.0272(5) Uani 1 2 d S . .
P2 P 0.85970(14) -0.02605(15) -0.07747(14) 0.0254(4) Uani 1 1 d . . .
Cu1 Cu 0.93559(7) -0.01403(8) 0.15776(7) 0.0303(2) Uani 1 1 d . . .
Cu2 Cu 0.99700(7) 0.21057(8) 0.08573(7) 0.0332(2) Uani 1 1 d . . .
O1 O 0.5375(8) 0.4515(9) 0.3928(8) 0.0318(19) Uani 0.50 1 d PU . .
O1' O 0.5387(8) 0.6054(8) 0.4786(8) 0.0306(19) Uani 0.50 1 d PU . .
O2 O 0.4158(9) 0.4184(10) 0.4126(9) 0.039(2) Uani 0.50 1 d PU . .
O2' O 0.3940(8) 0.5524(9) 0.4732(8) 0.0341(19) Uani 0.50 1 d PU . .
O3 O 0.2908(7) 0.6027(6) 0.3405(6) 0.080(2) Uani 1 1 d U . .
O4 O 0.1091(6) 0.4368(7) 0.2528(6) 0.0667(16) Uani 1 1 d U . .
O5 O 0.2257(5) 0.3270(6) 0.3678(5) 0.0559(14) Uani 1 1 d U . .
O6 O 0.3117(5) 0.3880(6) 0.2333(5) 0.0545(14) Uani 1 1 d U . .
O7 O 0.3776(5) 0.2186(5) 0.2836(5) 0.0515(13) Uani 1 1 d U . .
O8 O 0.6637(8) 0.2651(6) 0.4543(6) 0.083(2) Uani 1 1 d U . .
O9 O 0.6426(6) 0.1658(6) 0.5958(6) 0.0631(16) Uani 1 1 d U . .
O10 O 0.5111(6) 0.3334(8) 0.6694(5) 0.078(2) Uani 1 1 d U . .
O11 O 0.3457(5) 0.3766(6) 0.7726(5) 0.0547(15) Uani 1 1 d U . .
O12 O 0.3100(6) 0.3041(8) 0.5511(6) 0.0780(19) Uani 1 1 d U . .
O13 O 0.2417(6) 0.1129(6) 0.3667(7) 0.0721(17) Uani 1 1 d U . .
O14 O 0.4084(7) 0.2294(6) 0.0936(5) 0.0684(17) Uani 1 1 d U . .
O15 O 0.4621(6) 0.2010(8) 0.4655(6) 0.0787(19) Uani 1 1 d U . .
O16 O 0.2950(6) 0.5154(7) 0.6570(7) 0.0765(18) Uani 1 1 d U . .
O17 O 0.4199(6) 0.7137(7) 0.7252(8) 0.083(2) Uani 1 1 d U . .
O18 O 0.2091(7) 0.5390(7) 0.4748(6) 0.0787(18) Uani 1 1 d U . .
O19 O 0.5076(6) 0.4509(6) 0.2201(7) 0.0775(19) Uani 1 1 d U . .
O20 O 0.1941(6) 0.7027(7) 0.6666(6) 0.0663(17) Uani 1 1 d U . .
O21 O 1.1301(4) 0.1508(4) 0.1050(4) 0.0344(11) Uani 1 1 d U . .
O22 O 0.7347(4) -0.0176(5) -0.1114(4) 0.0348(11) Uani 1 1 d U . .
O23 O 0.8941(4) 0.0444(4) 0.0451(4) 0.0310(10) Uani 1 1 d U . .
O24 O 0.9922(5) 0.2174(5) 0.2457(4) 0.0406(12) Uani 1 1 d U . .
H1WA H 1.0494 0.2700 0.2867 0.18(8) Uiso 1 1 d R . .
H1WB H 0.9431 0.2593 0.2825 0.11(5) Uiso 1 1 d R . .
O25 O 1.0783(4) -0.0323(4) 0.1324(4) 0.0328(11) Uani 1 1 d U . .
C1 C 0.7722(7) 0.2551(7) 0.0836(6) 0.0388(18) Uani 1 1 d . . .
H1 H 0.7750 0.2220 0.1341 0.047 Uiso 1 1 calc R . .
C2 C 0.6752(7) 0.2890(8) 0.0464(7) 0.046(2) Uani 1 1 d . . .
H2 H 0.6142 0.2799 0.0726 0.055 Uiso 1 1 calc R . .
C3 C 0.6698(7) 0.3366(8) -0.0299(7) 0.048(2) Uani 1 1 d . . .
C4 C 0.7630(7) 0.3483(8) -0.0666(7) 0.0444(19) Uani 1 1 d . . .
H4 H 0.7612 0.3786 -0.1191 0.053 Uiso 1 1 calc R . .
C5 C 0.8583(6) 0.3153(6) -0.0254(6) 0.0312(15) Uani 1 1 d . . .
C6 C 0.9635(6) 0.3284(6) -0.0547(6) 0.0319(15) Uani 1 1 d . . .
C7 C 0.9795(7) 0.3758(7) -0.1269(7) 0.0421(19) Uani 1 1 d . . .
H7 H 0.9218 0.4006 -0.1623 0.051 Uiso 1 1 calc R . .
C8 C 1.0831(7) 0.3863(7) -0.1464(7) 0.0422(19) Uani 1 1 d . . .
C9 C 1.1662(7) 0.3485(7) -0.0914(7) 0.0421(19) Uani 1 1 d . . .
H9 H 1.2366 0.3556 -0.1018 0.050 Uiso 1 1 calc R . .
C10 C 1.1443(6) 0.3004(7) -0.0212(6) 0.0370(17) Uani 1 1 d . . .
H10 H 1.2008 0.2749 0.0151 0.044 Uiso 1 1 calc R . .
C11 C 1.1035(9) 0.4381(8) -0.2246(8) 0.058(3) Uani 1 1 d . . .
H11A H 1.1145 0.3795 -0.2881 0.087 Uiso 1 1 calc R . .
H11B H 1.1677 0.4955 -0.1916 0.087 Uiso 1 1 calc R . .
H11C H 1.0413 0.4723 -0.2443 0.087 Uiso 1 1 calc R . .
C12 C 0.5653(9) 0.3743(13) -0.0707(10) 0.082(4) Uani 1 1 d . . .
H12A H 0.5176 0.3101 -0.1282 0.123 Uiso 1 1 calc R . .
H12B H 0.5818 0.4324 -0.0968 0.123 Uiso 1 1 calc R . .
H12C H 0.5296 0.4044 -0.0130 0.123 Uiso 1 1 calc R . .
C13 C 0.6968(7) -0.0008(7) 0.1328(7) 0.0415(18) Uani 1 1 d . . .
H13 H 0.7006 0.0218 0.0763 0.050 Uiso 1 1 calc R . .
C14 C 0.5984(7) -0.0075(8) 0.1606(7) 0.049(2) Uani 1 1 d . . .
H14 H 0.5374 0.0111 0.1231 0.059 Uiso 1 1 calc R . .
C15 C 0.5893(7) -0.0416(8) 0.2433(7) 0.046(2) Uani 1 1 d . . .
C16 C 0.6834(7) -0.0689(7) 0.2963(7) 0.045(2) Uani 1 1 d . . .
H16 H 0.6807 -0.0929 0.3523 0.054 Uiso 1 1 calc R . .
C17 C 0.7804(6) -0.0602(6) 0.2657(6) 0.0344(16) Uani 1 1 d . . .
C18 C 0.8833(6) -0.0904(6) 0.3144(6) 0.0347(16) Uani 1 1 d . . .
C19 C 0.8930(7) -0.1369(7) 0.3918(7) 0.0425(19) Uani 1 1 d . . .
H19 H 0.8324 -0.1504 0.4170 0.051 Uiso 1 1 calc R . .
C20 C 0.9929(8) -0.1632(8) 0.4316(7) 0.047(2) Uani 1 1 d . . .
C21 C 1.0813(7) -0.1418(8) 0.3912(7) 0.045(2) Uani 1 1 d . . .
H21 H 1.1498 -0.1583 0.4165 0.055 Uiso 1 1 calc R . .
C22 C 1.0669(7) -0.0961(7) 0.3137(6) 0.0393(18) Uani 1 1 d . . .
H22 H 1.1265 -0.0824 0.2872 0.047 Uiso 1 1 calc R . .
C23 C 1.0034(9) -0.2167(10) 0.5130(9) 0.066(3) Uani 1 1 d . . .
H23A H 0.9787 -0.1695 0.5740 0.100 Uiso 1 1 calc R . .
H23B H 1.0788 -0.2238 0.5362 0.100 Uiso 1 1 calc R . .
H23C H 0.9594 -0.2910 0.4812 0.100 Uiso 1 1 calc R . .
C24 C 0.4839(9) -0.0502(11) 0.2766(10) 0.071(3) Uani 1 1 d . . .
H24A H 0.4880 -0.0963 0.3188 0.107 Uiso 1 1 calc R . .
H24B H 0.4243 -0.0847 0.2135 0.107 Uiso 1 1 calc R . .
H24C H 0.4719 0.0249 0.3189 0.107 Uiso 1 1 calc R . .
N1 N 0.8615(5) 0.2686(5) 0.0491(5) 0.0314(13) Uani 1 1 d . . .
N2 N 1.0443(5) 0.2892(5) -0.0035(5) 0.0304(13) Uani 1 1 d . . .
N3 N 0.7876(5) -0.0257(6) 0.1846(5) 0.0341(14) Uani 1 1 d . . .
N4 N 0.9695(5) -0.0707(5) 0.2751(5) 0.0337(13) Uani 1 1 d . . .
O1W O 0.0194(18) 0.5630(19) 0.5882(19) 0.117(5) Uani 0.50 1 d PU . .
H3 H 0.680(18) -0.087(19) -0.166(17) 0.21(9) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O13 Mo1 O12 101.5(4) . .
O13 Mo1 O5 101.0(4) . .
O12 Mo1 O5 90.1(3) . .
O13 Mo1 O15 102.6(4) . .
O12 Mo1 O15 88.4(3) . .
O5 Mo1 O15 156.2(4) . .
O13 Mo1 O7 100.4(3) . .
O12 Mo1 O7 158.0(4) . .
O5 Mo1 O7 87.3(3) . .
O15 Mo1 O7 85.3(3) . .
O13 Mo1 O1' 160.7(4) . 2_666
O12 Mo1 O1' 66.1(4) . 2_666
O5 Mo1 O1' 93.9(3) . 2_666
O15 Mo1 O1' 63.9(4) . 2_666
O7 Mo1 O1' 92.3(3) . 2_666
O13 Mo1 O2 160.2(4) . .
O12 Mo1 O2 93.5(4) . .
O5 Mo1 O2 65.8(3) . .
O15 Mo1 O2 90.6(4) . .
O7 Mo1 O2 65.6(3) . .
O1' Mo1 O2 39.0(3) 2_666 .
O9 Mo2 O8 101.1(4) . .
O9 Mo2 O15 103.3(4) . .
O8 Mo2 O15 90.9(4) . .
O9 Mo2 O3 101.0(4) . 2_666
O8 Mo2 O3 87.3(3) . 2_666
O15 Mo2 O3 155.6(4) . 2_666
O9 Mo2 O10 102.9(4) . .
O8 Mo2 O10 155.9(4) . .
O15 Mo2 O10 86.3(3) . .
O3 Mo2 O10 85.5(3) 2_666 .
O9 Mo2 O2' 157.3(3) . 2_666
O8 Mo2 O2' 64.9(3) . 2_666
O15 Mo2 O2' 95.1(4) . 2_666
O3 Mo2 O2' 62.2(4) 2_666 2_666
O10 Mo2 O2' 91.4(4) . 2_666
O11 Mo3 O10 101.9(4) . .
O11 Mo3 O19 101.6(4) . 2_666
O10 Mo3 O19 91.4(4) . 2_666
O11 Mo3 O12 100.8(4) . .
O10 Mo3 O12 88.5(3) . .
O19 Mo3 O12 157.2(4) 2_666 .
O11 Mo3 O16 102.0(3) . .
O10 Mo3 O16 155.9(4) . .
O19 Mo3 O16 86.9(3) 2_666 .
O12 Mo3 O16 84.0(3) . .
O11 Mo3 O1' 157.9(3) . 2_666
O10 Mo3 O1' 65.5(3) . 2_666
O19 Mo3 O1' 97.0(4) 2_666 2_666
O12 Mo3 O1' 62.3(3) . 2_666
O16 Mo3 O1' 90.9(3) . 2_666
O11 Mo3 O1 157.9(3) . 2_666
O10 Mo3 O1 93.9(4) . 2_666
O19 Mo3 O1 62.3(4) 2_666 2_666
O12 Mo3 O1 94.9(4) . 2_666
O16 Mo3 O1 64.1(3) . 2_666
O1' Mo3 O1 44.1(3) 2_666 2_666
O20 Mo4 O16 102.4(4) . .
O20 Mo4 O18 101.9(4) . .
O16 Mo4 O18 90.8(4) . .
O20 Mo4 O17 101.1(4) . .
O16 Mo4 O17 88.0(3) . .
O18 Mo4 O17 156.7(4) . .
O20 Mo4 O8 101.2(4) . 2_666
O16 Mo4 O8 156.2(4) . 2_666
O18 Mo4 O8 86.8(3) . 2_666
O17 Mo4 O8 85.0(4) . 2_666
O20 Mo4 O2' 158.1(3) . .
O16 Mo4 O2' 93.6(4) . .
O18 Mo4 O2' 62.7(3) . .
O17 Mo4 O2' 94.1(4) . .
O8 Mo4 O2' 64.3(3) 2_666 .
O20 Mo4 O1 157.3(3) . 2_666
O16 Mo4 O1 64.9(3) . 2_666
O18 Mo4 O1 97.3(4) . 2_666
O17 Mo4 O1 61.3(4) . 2_666
O8 Mo4 O1 91.9(4) 2_666 2_666
O2' Mo4 O1 44.4(3) . 2_666
O4 Mo5 O3 102.5(4) . .
O4 Mo5 O6 100.7(3) . .
O3 Mo5 O6 91.0(3) . .
O4 Mo5 O5 99.6(3) . .
O3 Mo5 O5 157.7(4) . .
O6 Mo5 O5 88.0(3) . .
O4 Mo5 O18 102.7(4) . .
O3 Mo5 O18 87.5(3) . .
O6 Mo5 O18 156.3(4) . .
O5 Mo5 O18 84.6(3) . .
O4 Mo5 O2' 161.9(4) . .
O3 Mo5 O2' 65.6(4) . .
O6 Mo5 O2' 93.3(3) . .
O5 Mo5 O2' 92.2(3) . .
O18 Mo5 O2' 64.6(3) . .
O4 Mo5 O2 158.2(4) . .
O3 Mo5 O2 94.4(4) . .
O6 Mo5 O2 65.1(3) . .
O5 Mo5 O2 65.0(3) . .
O18 Mo5 O2 91.5(4) . .
O2' Mo5 O2 39.8(3) . .
O14 Mo6 O17 102.8(4) . 2_666
O14 Mo6 O7 102.1(3) . .
O17 Mo6 O7 90.0(3) 2_666 .
O14 Mo6 O6 101.9(3) . .
O17 Mo6 O6 155.1(4) 2_666 .
O7 Mo6 O6 87.3(3) . .
O14 Mo6 O19 100.7(4) . .
O17 Mo6 O19 87.3(3) 2_666 .
O7 Mo6 O19 157.0(3) . .
O6 Mo6 O19 85.7(3) . .
O14 Mo6 O1 159.9(4) . .
O17 Mo6 O1 64.6(4) 2_666 .
O7 Mo6 O1 93.7(3) . .
O6 Mo6 O1 90.9(3) . .
O19 Mo6 O1 64.6(4) . .
O2 P1 O2 179.999(2) 2_666 .
O2 P1 O1' 113.7(5) 2_666 2_666
O2 P1 O1' 66.3(5) . 2_666
O2 P1 O1' 66.3(5) 2_666 .
O2 P1 O1' 113.7(5) . .
O1' P1 O1' 180.0(7) 2_666 .
O2 P1 O1 112.7(5) 2_666 .
O2 P1 O1 67.3(5) . .
O1' P1 O1 105.5(5) 2_666 .
O1' P1 O1 74.5(5) . .
O2 P1 O1 67.3(5) 2_666 2_666
O2 P1 O1 112.7(5) . 2_666
O1' P1 O1 74.5(5) 2_666 2_666
O1' P1 O1 105.5(5) . 2_666
O1 P1 O1 179.999(3) . 2_666
O2 P1 O2' 67.3(6) 2_666 2_666
O2 P1 O2' 112.7(6) . 2_666
O1' P1 O2' 74.2(5) 2_666 2_666
O1' P1 O2' 105.8(5) . 2_666
O1 P1 O2' 74.3(5) . 2_666
O1 P1 O2' 105.7(5) 2_666 2_666
O2 P1 O2' 112.7(6) 2_666 .
O2 P1 O2' 67.3(6) . .
O1' P1 O2' 105.8(5) 2_666 .
O1' P1 O2' 74.2(5) . .
O1 P1 O2' 105.7(5) . .
O1 P1 O2' 74.3(5) 2_666 .
O2' P1 O2' 179.999(3) 2_666 .
O21 P2 O25 115.0(3) 2_755 2_755
O21 P2 O23 112.0(3) 2_755 .
O25 P2 O23 108.6(3) 2_755 .
O21 P2 O22 107.9(3) 2_755 .
O25 P2 O22 108.0(3) 2_755 .
O23 P2 O22 104.7(3) . .
O25 Cu1 O23 92.8(2) . .
O25 Cu1 N4 90.7(2) . .
O23 Cu1 N4 176.5(2) . .
O25 Cu1 N3 168.6(2) . .
O23 Cu1 N3 95.2(2) . .
N4 Cu1 N3 81.5(2) . .
O21 Cu2 N1 173.5(2) . .
O21 Cu2 N2 93.3(2) . .
N1 Cu2 N2 81.5(2) . .
O21 Cu2 O24 86.4(2) . .
N1 Cu2 O24 100.1(2) . .
N2 Cu2 O24 148.1(2) . .
O21 Cu2 O23 93.2(2) . .
N1 Cu2 O23 87.5(2) . .
N2 Cu2 O23 133.2(2) . .
O24 Cu2 O23 78.6(2) . .
P1 O1 O2 52.9(5) . .
P1 O1 Mo6 128.7(5) . .
O2 O1 Mo6 75.8(5) . .
P1 O1 Mo3 120.2(5) . 2_666
O2 O1 Mo3 132.5(6) . 2_666
Mo6 O1 Mo3 93.4(3) . 2_666
P1 O1 Mo4 120.4(5) . 2_666
O2 O1 Mo4 135.4(6) . 2_666
Mo6 O1 Mo4 94.0(3) . 2_666
Mo3 O1 Mo4 90.7(3) 2_666 2_666
P1 O1' O2 53.8(5) . 2_666
P1 O1' Mo1 128.9(5) . 2_666
O2 O1' Mo1 75.1(5) 2_666 2_666
P1 O1' Mo3 121.1(5) . 2_666
O2 O1' Mo3 135.3(6) 2_666 2_666
Mo1 O1' Mo3 93.0(3) 2_666 2_666
P1 O2 O1' 59.9(5) . 2_666
P1 O2 O1 59.8(5) . .
O1' O2 O1 97.0(7) 2_666 .
P1 O2 O2' 60.1(6) . .
O1' O2 O2' 97.5(7) 2_666 .
O1 O2 O2' 96.8(7) . .
P1 O2 Mo1 125.8(6) . .
O1' O2 Mo1 65.9(5) 2_666 .
O1 O2 Mo1 131.3(7) . .
O2' O2 Mo1 129.2(6) . .
P1 O2 Mo5 125.3(6) . .
O1' O2 Mo5 132.5(6) 2_666 .
O1 O2 Mo5 127.5(6) . .
O2' O2 Mo5 65.3(5) . .
Mo1 O2 Mo5 90.5(4) . .
P1 O2' O2 52.6(5) . .
P1 O2' Mo5 127.5(6) . .
O2 O2' Mo5 74.9(5) . .
P1 O2' Mo2 121.3(5) . 2_666
O2 O2' Mo2 135.8(6) . 2_666
Mo5 O2' Mo2 93.2(3) . 2_666
P1 O2' Mo4 120.8(5) . .
O2 O2' Mo4 131.4(6) . .
Mo5 O2' Mo4 93.9(3) . .
Mo2 O2' Mo4 91.2(3) 2_666 .
Mo5 O3 Mo2 138.5(5) . 2_666
Mo1 O5 Mo5 138.0(4) . .
Mo5 O6 Mo6 140.9(4) . .
Mo6 O7 Mo1 138.1(4) . .
Mo2 O8 Mo4 139.4(5) . 2_666
Mo3 O10 Mo2 139.9(4) . .
Mo1 O12 Mo3 137.7(5) . .
Mo2 O15 Mo1 140.9(5) . .
Mo4 O16 Mo3 139.9(4) . .
Mo6 O17 Mo4 139.2(5) 2_666 .
Mo4 O18 Mo5 138.3(5) . .
Mo3 O19 Mo6 139.3(5) 2_666 .
P2 O21 Cu2 125.8(3) 2_755 .
P2 O22 H3 121(10) . .
P2 O23 Cu1 126.7(3) . .
P2 O23 Cu2 111.9(3) . .
Cu1 O23 Cu2 111.0(2) . .
Cu2 O24 H1WA 101.4 . .
Cu2 O24 H1WB 120.2 . .
H1WA O24 H1WB 92.7 . .
P2 O25 Cu1 127.8(3) 2_755 .
N1 C1 C2 121.8(7) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C3 C2 C1 119.5(8) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 118.1(8) . .
C2 C3 C12 120.1(8) . .
C4 C3 C12 121.8(8) . .
C5 C4 C3 120.1(8) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N1 C5 C4 120.6(7) . .
N1 C5 C6 114.5(6) . .
C4 C5 C6 124.9(7) . .
N2 C6 C7 122.3(7) . .
N2 C6 C5 113.5(6) . .
C7 C6 C5 124.3(7) . .
C6 C7 C8 119.3(8) . .
C6 C7 H7 120.4 . .
C8 C7 H7 120.4 . .
C9 C8 C7 118.1(7) . .
C9 C8 C11 121.3(8) . .
C7 C8 C11 120.7(8) . .
C10 C9 C8 119.7(7) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
N2 C10 C9 122.0(7) . .
N2 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C3 C12 H12A 109.5 . .
C3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N3 C13 C14 122.3(8) . .
N3 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C13 C14 C15 120.6(8) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C16 117.2(8) . .
C14 C15 C24 122.6(8) . .
C16 C15 C24 120.2(8) . .
C17 C16 C15 120.0(8) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
N3 C17 C16 121.8(7) . .
N3 C17 C18 114.1(6) . .
C16 C17 C18 124.1(7) . .
N4 C18 C19 121.7(7) . .
N4 C18 C17 114.0(6) . .
C19 C18 C17 124.3(7) . .
C20 C19 C18 119.8(8) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C19 C20 C21 118.0(7) . .
C19 C20 C23 120.2(8) . .
C21 C20 C23 121.8(8) . .
C22 C21 C20 119.7(8) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
N4 C22 C21 122.0(7) . .
N4 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C15 C24 H24A 109.5 . .
C15 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C15 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C1 N1 C5 119.8(6) . .
C1 N1 Cu2 124.8(5) . .
C5 N1 Cu2 115.0(5) . .
C10 N2 C6 118.6(6) . .
C10 N2 Cu2 126.7(5) . .
C6 N2 Cu2 114.6(5) . .
C13 N3 C17 118.2(6) . .
C13 N3 Cu1 126.8(5) . .
C17 N3 Cu1 115.1(5) . .
C22 N4 C18 118.6(6) . .
C22 N4 Cu1 126.1(5) . .
C18 N4 Cu1 115.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O13 1.652(7) .
Mo1 O12 1.857(7) .
Mo1 O5 1.892(6) .
Mo1 O15 1.909(7) .
Mo1 O7 1.936(6) .
Mo1 O1' 2.367(10) 2_666
Mo1 O2 2.506(11) .
Mo2 O9 1.651(6) .
Mo2 O8 1.869(7) .
Mo2 O15 1.871(8) .
Mo2 O3 1.921(8) 2_666
Mo2 O10 1.934(7) .
Mo2 O2' 2.487(10) 2_666
Mo3 O11 1.655(5) .
Mo3 O10 1.852(7) .
Mo3 O19 1.864(8) 2_666
Mo3 O12 1.927(8) .
Mo3 O16 1.939(7) .
Mo3 O1' 2.498(9) 2_666
Mo3 O1 2.499(9) 2_666
Mo4 O20 1.670(6) .
Mo4 O16 1.852(7) .
Mo4 O18 1.866(8) .
Mo4 O17 1.916(8) .
Mo4 O8 1.922(7) 2_666
Mo4 O2' 2.489(9) .
Mo4 O1 2.505(9) 2_666
Mo5 O4 1.658(7) .
Mo5 O3 1.853(7) .
Mo5 O6 1.858(6) .
Mo5 O5 1.933(6) .
Mo5 O18 1.934(7) .
Mo5 O2' 2.370(11) .
Mo5 O2 2.520(11) .
Mo6 O14 1.651(7) .
Mo6 O17 1.890(7) 2_666
Mo6 O7 1.898(6) .
Mo6 O6 1.910(6) .
Mo6 O19 1.917(7) .
Mo6 O1 2.369(10) .
P1 O2 1.438(11) 2_666
P1 O2 1.438(11) .
P1 O1' 1.543(9) 2_666
P1 O1' 1.543(9) .
P1 O1 1.558(9) .
P1 O1 1.558(9) 2_666
P1 O2' 1.568(10) 2_666
P1 O2' 1.569(10) .
P2 O21 1.511(5) 2_755
P2 O25 1.516(5) 2_755
P2 O23 1.541(5) .
P2 O22 1.572(5) .
Cu1 O25 1.913(5) .
Cu1 O23 1.944(5) .
Cu1 N4 1.977(6) .
Cu1 N3 1.978(6) .
Cu2 O21 1.897(5) .
Cu2 N1 1.951(6) .
Cu2 N2 1.992(6) .
Cu2 O24 2.180(5) .
Cu2 O23 2.221(5) .
O1 O2 1.663(14) .
O1 Mo3 2.499(9) 2_666
O1 Mo4 2.505(9) 2_666
O1' O2 1.632(14) 2_666
O1' Mo1 2.367(10) 2_666
O1' Mo3 2.498(9) 2_666
O2 O1' 1.632(14) 2_666
O2 O2' 1.670(15) .
O2' Mo2 2.487(10) 2_666
O3 Mo2 1.921(8) 2_666
O8 Mo4 1.922(7) 2_666
O17 Mo6 1.890(7) 2_666
O19 Mo3 1.864(8) 2_666
O21 P2 1.511(5) 2_755
O22 H3 1.0(2) .
O24 H1WA 0.8825 .
O24 H1WB 0.9460 .
O25 P2 1.516(5) 2_755
C1 N1 1.329(10) .
C1 C2 1.386(11) .
C1 H1 0.9300 .
C2 C3 1.381(12) .
C2 H2 0.9300 .
C3 C4 1.388(12) .
C3 C12 1.503(12) .
C4 C5 1.381(11) .
C4 H4 0.9300 .
C5 N1 1.353(9) .
C5 C6 1.477(10) .
C6 N2 1.347(9) .
C6 C7 1.374(10) .
C7 C8 1.391(12) .
C7 H7 0.9300 .
C8 C9 1.382(12) .
C8 C11 1.503(11) .
C9 C10 1.378(11) .
C9 H9 0.9300 .
C10 N2 1.337(10) .
C10 H10 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 N3 1.340(10) .
C13 C14 1.374(12) .
C13 H13 0.9300 .
C14 C15 1.378(12) .
C14 H14 0.9300 .
C15 C16 1.394(12) .
C15 C24 1.499(12) .
C16 C17 1.381(11) .
C16 H16 0.9300 .
C17 N3 1.355(9) .
C17 C18 1.476(11) .
C18 N4 1.354(9) .
C18 C19 1.381(10) .
C19 C20 1.380(12) .
C19 H19 0.9300 .
C20 C21 1.393(12) .
C20 C23 1.497(11) .
C21 C22 1.375(11) .
C21 H21 0.9300 .
C22 N4 1.344(10) .
C22 H22 0.9300 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
